MMsINC Database Search


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MMsINC code: MMs00894567

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1ccccc1NC(=O)CN1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H22N4O2/c1-24-16-7-3-2-6-15(16)20-18(23)14-21-10-12-22(13-11-21)17-8-4-5-9-19-17/h2-9H,10-14H2,1H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.454 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -2.45895	SlogP: 1.8509	Reactive groups: 0

Topological Properties
Globularity: 0.0595629	Sterimol/B1: 2.23118	Sterimol/B2: 2.92601	Sterimol/B3: 4.84997
Sterimol/B4: 6.04315	Sterimol/L: 18.5159

Surface and Volume Properties
Accessible surface: 604.076	Positive charged surface: 463.374	Negative charged surface: 140.702	Volume: 323
Hydrophobic surface: 542.282	Hydrophilic surface: 61.794

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00894568
CHEMDIV-ZINC02939315